diethyl 2-[[(5-chloro-2-pyridinyl)amino]methylidene]propanedioate

C13H15ClN2O4 — CID 2012668

IUPACdiethyl 2-[[(5-chloro-2-pyridinyl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc(Cl)cn1)C(=O)OCC
InChIInChI=1S/C13H15ClN2O4/c1-3-19-12(17)10(13(18)20-4-2)8-16-11-6-5-9(14)7-15-11/h5-8H,3-4H2,1-2H3,(H,15,16)
InChIKeyRTRWZEILYDFBNP-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.16
Rot. Bonds6

About diethyl 2-[[(5-chloro-2-pyridinyl)amino]methylidene]propanedioate

diethyl 2-[[(5-chloro-2-pyridinyl)amino]methylidene]propanedioate (PubChem CID 2012668) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is diethyl 2-[[(5-chloro-2-pyridinyl)amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(5-chloro-2-pyridinyl)amino]methylidene]propanedioate
PubChem CID2012668
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Namediethyl 2-[[(5-chloro-2-pyridinyl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc(Cl)cn1)C(=O)OCC
InChIInChI=1S/C13H15ClN2O4/c1-3-19-12(17)10(13(18)20-4-2)8-16-11-6-5-9(14)7-15-11/h5-8H,3-4H2,1-2H3,(H,15,16)
InChIKeyRTRWZEILYDFBNP-UHFFFAOYSA-N
XLogP2.16
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

Diethyl [[(6-methyl-2-pyridyl)amino]methylene]malonate
CID 83264
2,2-Dimethyl-5-[(pyridin-2-ylamino)methylidene]-1,3-dioxane-4,6-dione
CID 2819737
Diethyl {[(3-methyl-2-pyridinyl)amino]methylene}malonate
CID 2267686
Diethyl 2-{[(6-amino-2-pyridinyl)amino]methylene}malonate
CID 296041
Diethyl (2-pyridylaminomethylene)malonate
CID 293092
Diethyl 2-{[(5-iodo-2-pyridinyl)amino]methylene}malonate
CID 4313692
Diethyl {[(4-methylpyridin-2-yl)amino]methylidene}propanedioate
CID 293095
N-(5-chloropyridin-2-yl)-4,6-dimethyl-2-oxo-2H-pyran-5-carboxamide
CID 3370368
[2-[(5-Chloro-2-pyridinyl)amino]-2-oxoethyl] 3-methylbut-2-enoate
CID 2086194
4-O-[2-[(5-chloropyridin-2-yl)amino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 6091096
5-{[(5-Chloropyridin-2-yl)amino]methylidene}-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 2819739
1,3-Diethyl 2-(((5-methyl-2-pyridinyl)amino)methylene)propanedioate
CID 277466

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(5-chloro-2-pyridinyl)amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(5-chloro-2-pyridinyl)amino]methylidene]propanedioate (CID 2012668) is diethyl 2-[[(5-chloro-2-pyridinyl)amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(5-chloro-2-pyridinyl)amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(5-chloro-2-pyridinyl)amino]methylidene]propanedioate is CCOC(=O)C(=CNc1ccc(Cl)cn1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(5-chloro-2-pyridinyl)amino]methylidene]propanedioate?
The InChIKey is RTRWZEILYDFBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c1-3-19-12(17)10(13(18)20-4-2)8-16-11-6-5-9(14)7-15-11/h5-8H,3-4H2,1-2H3,(H,15,16).
What are the key properties of diethyl 2-[[(5-chloro-2-pyridinyl)amino]methylidene]propanedioate?
diethyl 2-[[(5-chloro-2-pyridinyl)amino]methylidene]propanedioate has a molecular weight of 298.73 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(5-chloro-2-pyridinyl)amino]methylidene]propanedioate is sourced from PubChem (CID 2012668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).